CAS RN: 65597-42-4
Cerberinic acid methyl
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250421 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS65597-42-4
- Purity/Analytical Methods: >99.0%
65597-42-4 / methyl 7-formylcyclopenta[c]pyran-4-carboxylate
Basic Information
CAS
65597-42-4
Multi CAS
No
Molecular Formula
C11H8O4
Molecular Weight
204.180000
Exact Mass
204.042259
InChI
InChI=1S/C11H8O4/c1-14-11(13)10-6-15-5-9-7(4-12)2-3-8(9)10/h2-6H,1H3
InChIKey
PNHQFFOWCUDBPX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
52.06
TPSA
56.51
LogP / Solubility
WLOGP
1.98
MLOGP
1.75
XLogP3
1.3
Consensus LogP
1.68
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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